Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

2012 ◽  
Vol 33 (30) ◽  
pp. 2400-2411 ◽  
Author(s):  
Patricio González-Navarrete ◽  
Luis R. Domingo ◽  
Juan Andrés ◽  
Slawomir Berski ◽  
Bernard Silvi
Keyword(s):  
Catastrophe Theory ◽  
Diels Alder ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function

Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory.

2021 ◽  
Author(s):  
Abel Idrice I ADJIEUFACK ◽  
Jean Moto Ongagna ◽  
Joseline Flore KENMOGNE KENMOGNE ◽  
Ibrahim M. Mbouombouo Ndassa
Keyword(s):  
Activation Energy ◽  
Catastrophe Theory ◽  
Reaction Mechanisms ◽  
Energy Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Tricarbonyl Complex ◽  
Chromium Tricarbonyl ◽  
Localization Function

We have investigated the reaction mechanisms of [3+2] cycloaddition (32CA) between N-methylphenylnitrone and styrene catalyzed by chromium tricarbonyl complex at the MPWB1K/6-311G(d,p) level of approximation. Activation energy analysis reveals that...

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